Theoretical prediction of structure, electronic and optical properties of VH2 hydrogen storage material

First-principles study of O2 and H2O adsorption on the Mg3Sb2(10−11) surface

“…The structural stability is the basis of this performance research. 30,31 Table 1 summarizes the adsorption energies and geometric parameters for O 2 adsorption at different positions on the surface. The more negative the adsorption energy, the more stable the adsorption structure.…”

“…The structural stability is the basis of this performance research. 30,31 The most stable adsorption configuration of O 2 at the B1 site after geometric optimization can be seen in Fig. S1a (ESI †).…”

Mexican-hat dispersions and high carrier mobility of γ-SnX (X = O, S, Se, Te) single-layers: a first-principles investigation

“…For new structures, testing their structural stability is very important. Many characteristics related to structural stability need to be tested such as the dynamical stability, [43][44][45] chemical bond strength, 46 thermodynamic stability, [47][48][49] etc. We first examine the cohesive energy E coh to test the strength of the chemical bonds in the considered structures.…”

New insight into the structural and physical properties of AlH 3

“…However, the key problem of hydrogen energy is the storage of stable hydrogen (H or H 2 ) in a solid material 13‐15 . Therefore, an important work is to study and explore the structural stability and the behavior of the stored hydrogen in a solid material 16‐18 …”

“…[13][14][15] Therefore, an important work is to study and explore the structural stability and the behavior of the stored hydrogen in a solid material. [16][17][18] For hydrogen storage materials, the Al H hydrides have drawn great interest owing to the excellent storage capacity, low density and low decomposition temperature (about 120 C-200 C). 19,20 Compared to the density of pure Al (2.7 g/cm 3 ), the density of AlH 3 is only about of 1.45 g/cm 3 .…”